Chemical Components in the PDB

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MGR : Summary

Code

MGR

One-letter code

X

Molecule name

MALACHITE GREEN

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
OpenEye OEToolkits 1.5.0 [4-[(4-dimethylaminophenyl)-phenyl-methylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium

Formula

C23 H25 N2

Formal charge

1

Molecular weight

329.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(=C1\C=C/C(=[N+](/C)C)C=C1)(\c2ccccc2)c3ccc(N(C)C)cc3
SMILES CACTVS 3.341 CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3
Canonical SMILES CACTVS 3.341 CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3

IUPAC InChI

InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1

IUPAC InChI key

VFCNQNZNPKRXIT-UHFFFAOYSA-N
MGR

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned